Canonical Smiles : Cc1C(C(Cc(O1)Oc2Ccc3(C(C2)Ccc4C3Ccc56C4(Ccc5C(Oc6)(C)O)O)C)Oc)N
Inchi Key : Xplaxrshxhpuns-Fcwrmtcosa-N
IUPAC : (1R,2S,5S,9R,12S,13S,16S,18S)-16-[(2R,4S,5R,6R)-5-Amino-4-Methoxy-6-Methyloxan-2-Yl]Oxy-6,13-Dimethyl-7-Oxapentacyclo[10.8.0.02,9.05,9.013,18]Icosane-2,6-Diol
Pubchem ID : 101967079
Smiles : COC1CC(OC2CCC3(C)C(CCC4C3CCC35COC(C)(O)C3CCC45O)C2)OC(C)C1N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 493.34
Volume : 505.243
Density : 0.976
nHA : 7
nHD : 4
nRot : 3
nRing : 6
Max Ring : 20
nHet: 7
fChar : 0
nRig : 30
Flexibility : 0.1
Stereo Centers : 13
TPSA : 103.4
logS : -3.47
logP: 2.18
logD7.4 : 2.449
ABSORPTION
Caco-2 Permeability : -4.936
MDCK Permeability : 0.000074514
Pgp-inhibitor : 0.14
Pgp-substrate : 0.001
HIA : 0.008
F20% : 0.01
F30% : 0.687
DISTRIBUTION
PPB : 0.723303
VD : 1.121
BBB Penetration : 0.869
Fu : 0.195197
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.905
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.905
CYP 2C9 inhibitor : 0.046
CYP 2C9 substrate : 0.038
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.565
CYP 3A4 inhibitor : 0.328
CYP 3A4 substrate : 0.724
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MEDICINAL CHEMISTRY
QED : 0.518
SAscore : 5.809
Fsp : 1
MCE-18 : 150.429
NPscore : 2.796
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.267
H-HT : 0.32
DILI : 0.03
AMES Toxicity : 0.039
Rat Oral Acute Toxicity : 0.798
FDAMDD : 0.916
Skin Sensitization : 0.702
Carcinogencity : 0.111
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.858
Bioconcentration Factor : 2.103
IGC50 : 3.99
LC50FM : 3.433
LC50DM : 5.438
NR-AR : 0.001
NR-AR-LBD: 0.139
NR-AhR : 0
NR-Aromatase : 0.83
NR-ER : 0.054
NR-ER-LBD : 0.576
NR-PPAR-gamma : 0.01
SR-ARE : 0.169
SR-ATAD5 : 0.012
SR-HSE : 0.044
SR-MMP : 0.891
SR-p53 : 0.856
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 17.041
t1/2 : 0.053
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